3-{[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 643605
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H21FN4O2/c1-14-4-2-6-17-23-18(19(21)25(14)17)20(26)24-10-7-16(8-11-24)27-13-15-5-3-9-22-12-15/h2-6,9,12,16H,7-8,10-11,13H2,1H3
• InChIKey: LYJCCNBMGAALNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-fluoro-5-methyl-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0821768
• LogD (pH = 7.4): 1.14158
• Log P: 1.1424063
• 摩尔折射率: 100.688 cm^3
• 极化性: 37.294415 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.49
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4